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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.