CID 15954068

2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1s)-1-hydroxyethyl]-27-[[(3s)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid

Structural Information

Molecular Formula
C51H87ClN12O19
SMILES
CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)O)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O
InChI
InChI=1S/C51H87ClN12O19/c1-4-6-7-8-9-10-11-12-13-16-28(66)23-36(68)56-34-26-83-51(82)39(35(67)25-52)63-49(79)40(41(71)50(80)81)64-42(72)29(5-2)57-48(78)38(27(3)65)62-45(75)32(19-22-55)59-43(73)30(17-14-15-20-53)58-46(76)33(24-37(69)70)61-44(74)31(18-21-54)60-47(34)77/h5,27-28,30-35,38-41,65-67,71H,4,6-26,53-55H2,1-3H3,(H,56,68)(H,57,78)(H,58,76)(H,59,73)(H,60,77)(H,61,74)(H,62,75)(H,63,79)(H,64,72)(H,69,70)(H,80,81)/b29-5+/t27-,28-,30-,31+,32-,33-,34-,35+,38-,39-,40-,41?/m0/s1
InChIKey
NYRWZRIVFVWNTD-CWPORICYSA-N
Compound name
2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1206.5898 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1207.5971 303.9
[M+Na]+ 1229.5790 296.9
[M-H]- 1205.5825 292.7
[M+NH4]+ 1224.6236 296.8
[M+K]+ 1245.5530 281.1
[M+H-H2O]+ 1189.5871 273.1
[M+HCOO]- 1251.5880 296.7
[M+CH3COO]- 1265.6037 298.7
[M+Na-2H]- 1227.5645 317.0
[M]+ 1206.5893 295.1
[M]- 1206.5903 295.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.