CID 9897237

214047-00-4

Structural Information

Molecular Formula
C39H75N7O10
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C39H75N7O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32(50)42-29(21-17-19-24-40)36(52)45-34(28(3)49)38(54)46-33(27(2)48)37(53)43-30(22-18-20-25-41)35(51)44-31(26-47)39(55)56/h27-31,33-34,47-49H,4-26,40-41H2,1-3H3,(H,42,50)(H,43,53)(H,44,51)(H,45,52)(H,46,54)(H,55,56)/t27-,28-,29+,30+,31+,33+,34+/m1/s1
InChIKey
WSGCRSMLXFHGRM-DEVHWETNSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

5108
Patents

801.55756 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.56484 274.9
[M+Na]+ 824.54678 271.1
[M-H]- 800.55028 276.4
[M+NH4]+ 819.59138 275.8
[M+K]+ 840.52072 268.7
[M+H-H2O]+ 784.55482 254.4
[M+HCOO]- 846.55576 276.2
[M+CH3COO]- 860.57141 311.1
[M+Na-2H]- 822.53223 312.9
[M]+ 801.55701 304.3
[M]- 801.55811 304.3
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