CID 11672602

Cgp-19835

Structural Information

Molecular Formula
C59H109N6O19P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78)/t42-,43-,44+,46+,47+,48+,52+,53+,54+,59?/m0/s1
InChIKey
JMUHBNWAORSSBD-WKYWBUFDSA-N
Compound name
[(2R)-3-[2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

193
References

18736
Patents

1236.7485 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.7558 343.8
[M+Na]+ 1259.7377 336.8
[M-H]- 1235.7412 348.3
[M+NH4]+ 1254.7823 342.9
[M+K]+ 1275.7117 331.2
[M+H-H2O]+ 1219.7458 323.7
[M+HCOO]- 1281.7467 342.1
[M+CH3COO]- 1295.7624 343.3
[M+Na-2H]- 1257.7232 381.7
[M]+ 1236.7480 355.5
[M]- 1236.7490 355.5
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

patents stripe