CID 3011581

(2s)-2-[[(4r)-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]-4-benzyloxy-pyrrolidine-2-carbonyl]amino]pentanoic acid

Structural Information

Molecular Formula
C38H55N5O14
SMILES
CCC[C@@H](C(=O)O)NC(=O)C1C[C@H](CN1C(=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)OCC2=CC=CC=C2
InChI
InChI=1S/C38H55N5O14/c1-7-12-25(37(53)54)40-34(50)28-15-24(56-19-23-13-10-9-11-14-23)18-43(28)36(52)31(20(3)4)42-35(51)32(21(5)8-2)57-38(55)27(17-30(47)48)41-33(49)26(16-29(45)46)39-22(6)44/h9-11,13-14,20-21,24-28,31-32H,7-8,12,15-19H2,1-6H3,(H,39,44)(H,40,50)(H,41,49)(H,42,51)(H,45,46)(H,47,48)(H,53,54)/t21-,24-,25+,26+,27+,28?,31?,32+/m1/s1
InChIKey
MFOLPRAEJWOBHH-UIOPGTBTSA-N
Compound name
(2S)-2-[[(4R)-1-[2-[[(2S,3R)-2-[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]oxy-3-methylpentanoyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

805.3746 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.38188 266.9
[M+Na]+ 828.36382 263.8
[M-H]- 804.36732 272.8
[M+NH4]+ 823.40842 268.8
[M+K]+ 844.33776 258.5
[M+H-H2O]+ 788.37186 244.4
[M+HCOO]- 850.37280 269.5
[M+CH3COO]- 864.38845 303.8
[M+Na-2H]- 826.34927 296.7
[M]+ 805.37405 299.8
[M]- 805.37515 299.8
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.