CID 9940969

Sup956tpt6

Structural Information

Molecular Formula
C43H78N6O13
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-36(54)45-26-21-20-22-33(43(60)61)48-37(55)25-24-32(40(44)57)49-41(58)29(2)46-42(59)30(3)62-39(38(56)35(53)28-51)34(27-50)47-31(4)52/h27,29-30,32-35,38-39,51,53,56H,5-26,28H2,1-4H3,(H2,44,57)(H,45,54)(H,46,59)(H,47,52)(H,48,55)(H,49,58)(H,60,61)/t29-,30+,32+,33-,34-,35+,38+,39+/m0/s1
InChIKey
IKSJCVFYCIKDTB-GZZWOGMVSA-N
Compound name
(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

100
References

84
Patents

886.5627 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.56998 284.5
[M+Na]+ 909.55192 279.4
[M-H]- 885.55542 288.0
[M+NH4]+ 904.59652 285.1
[M+K]+ 925.52586 274.6
[M+H-H2O]+ 869.55996 263.5
[M+HCOO]- 931.56090 285.4
[M+CH3COO]- 945.57655 321.1
[M+Na-2H]- 907.53737 322.1
[M]+ 886.56215 312.4
[M]- 886.56325 312.4
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

patents stripe