CID 3011580

(2s)-2-[[1-[2-[[(2s,3r)-2-[(2s)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]oxy-3-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

Structural Information

Molecular Formula
C31H49N5O13
SMILES
CCC[C@@H](C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C31H49N5O13/c1-7-10-18(30(46)47)33-27(43)21-11-9-12-36(21)29(45)24(15(3)4)35-28(44)25(16(5)8-2)49-31(48)20(14-23(40)41)34-26(42)19(13-22(38)39)32-17(6)37/h15-16,18-21,24-25H,7-14H2,1-6H3,(H,32,37)(H,33,43)(H,34,42)(H,35,44)(H,38,39)(H,40,41)(H,46,47)/t16-,18+,19+,20+,21?,24?,25+/m1/s1
InChIKey
JFWWVSZFYJHQKE-QOKKCPBNSA-N
Compound name
(2S)-2-[[1-[2-[[(2S,3R)-2-[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.3327 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.33998 245.5
[M+Na]+ 722.32192 241.4
[M-H]- 698.32542 250.1
[M+NH4]+ 717.36652 247.0
[M+K]+ 738.29586 237.6
[M+H-H2O]+ 682.32996 224.7
[M+HCOO]- 744.33090 248.1
[M+CH3COO]- 758.34655 285.5
[M+Na-2H]- 720.30737 274.9
[M]+ 699.33215 275.5
[M]- 699.33325 275.5
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

No patent data available for this compound.