CID 506707

(2s,4r)-4-benzyloxy-n-[(1s)-1-formylpropyl]-1-[(2s)-2-[[(2s)-2-[(2-hydroxyacetyl)amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C28H42N4O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CO)OCC2=CC=CC=C2
InChI
InChI=1S/C28H42N4O7/c1-6-20(14-33)29-26(36)22-12-21(39-16-19-10-8-7-9-11-19)13-32(22)28(38)25(18(4)5)31-27(37)24(17(2)3)30-23(35)15-34/h7-11,14,17-18,20-22,24-25,34H,6,12-13,15-16H2,1-5H3,(H,29,36)(H,30,35)(H,31,37)/t20-,21+,22-,24-,25-/m0/s1
InChIKey
BNNGGOUVXLVWSC-ANRPBIDPSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[(2S)-2-[(2-hydroxyacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.30536 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.31264 232.5
[M+Na]+ 569.29458 227.5
[M-H]- 545.29808 234.4
[M+NH4]+ 564.33918 234.8
[M+K]+ 585.26852 228.7
[M+H-H2O]+ 529.30262 223.4
[M+HCOO]- 591.30356 243.9
[M+CH3COO]- 605.31921 258.7
[M+Na-2H]- 567.28003 220.7
[M]+ 546.30481 232.5
[M]- 546.30591 232.5
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.