CID 6475751

2-[(9z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxy-ethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-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
C50H85ClN12O20
SMILES
CCCCCCCCCCC(C(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(=O)O)CCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O)O
InChI
InChI=1S/C50H85ClN12O20/c1-4-6-7-8-9-10-11-12-15-32(65)33(66)22-35(68)55-31-24-83-50(82)38(34(67)23-51)62-48(79)39(40(71)49(80)81)63-41(72)26(5-2)56-47(78)37(25(3)64)61-44(75)29(17-20-54)58-42(73)27(14-13-18-52)57-45(76)30(21-36(69)70)60-43(74)28(16-19-53)59-46(31)77/h5,25,27-34,37-40,64-67,71H,4,6-24,52-54H2,1-3H3,(H,55,68)(H,56,78)(H,57,76)(H,58,73)(H,59,77)(H,60,74)(H,61,75)(H,62,79)(H,63,72)(H,69,70)(H,80,81)/b26-5-
InChIKey
XQXWAYYRNGIVKZ-PLYROHNOSA-N
Compound name
2-[(9Z)-15,24-bis(2-aminoethyl)-18-(3-aminopropyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-(3,4-dihydroxytetradecanoylamino)-9-ethylidene-12-(1-hydroxyethyl)-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

1
References

0
Patents

1208.5692 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1209.5765 300.7
[M+Na]+ 1231.5584 293.1
[M-H]- 1207.5619 290.5
[M+NH4]+ 1226.6030 293.6
[M+K]+ 1247.5324 278.1
[M+H-H2O]+ 1191.5665 269.9
[M+HCOO]- 1253.5674 293.5
[M+CH3COO]- 1267.5831 295.6
[M+Na-2H]- 1229.5439 314.6
[M]+ 1208.5687 291.2
[M]- 1208.5697 291.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.