CID 122198236

Chebi:133769

Structural Information

Molecular Formula
C30H47N3O10S
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1
InChIKey
XUKIKVBUXFVHNV-APJWUDRJSA-N
Compound name
(Z)-7-[(1R,2R,3S)-3-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2982 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.30548 247.1
[M+Na]+ 664.28742 255.6
[M-H]- 640.29092 252.5
[M+NH4]+ 659.33202 251.4
[M+K]+ 680.26136 251.1
[M+H-H2O]+ 624.29546 244.9
[M+HCOO]- 686.29640 235.4
[M+CH3COO]- 700.31205 267.6
[M+Na-2H]- 662.27287 232.4
[M]+ 641.29765 237.4
[M]- 641.29875 237.4
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.