CID 155802041

Dtxsid201047265

Structural Information

Molecular Formula
C56H96N12O16
SMILES
CCCCCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)OC)CCC(=O)N)[C@H](C)O)[C@H](C)O)C(C)C)O
InChI
InChI=1S/C56H96N12O16/c1-11-13-14-15-16-17-18-19-20-21-23-31(5)43-47(74)54(81)63-42(30(3)4)51(78)60-35(12-2)49(76)65-45(33(7)70)53(80)66-44(32(6)69)52(79)61-36(25-26-39(57)71)48(75)59-29-41(73)62-46(34(8)84-10)56(83)67(9)38(28-40(58)72)55(82)68-27-22-24-37(68)50(77)64-43/h12,30-34,36-38,42-47,69-70,74H,11,13-29H2,1-10H3,(H2,57,71)(H2,58,72)(H,59,75)(H,60,78)(H,61,79)(H,62,73)(H,63,81)(H,64,77)(H,65,76)(H,66,80)/b35-12+/t31-,32-,33-,34-,36-,37-,38-,42-,43+,44-,45-,46-,47+/m0/s1
InChIKey
DZUUDVQOVMOBOV-IOZAWTNVSA-N
Compound name
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1S)-1-hydroxyethyl]-6-[(1S)-1-methoxyethyl]-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-28-[(2S)-tetradecan-2-yl]-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1192.7067 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.7140 327.2
[M+Na]+ 1215.6959 323.5
[M-H]- 1191.6994 314.3
[M+NH4]+ 1210.7405 320.2
[M+K]+ 1231.6699 302.0
[M+H-H2O]+ 1175.7040 293.3
[M+HCOO]- 1237.7049 319.7
[M+CH3COO]- 1251.7206 321.2
[M+Na-2H]- 1213.6814 327.0
[M]+ 1192.7062 323.4
[M]- 1192.7072 323.4
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.