CID 10206363

(e,4s)-4-[[(2s)-2-[3-[(5-methylisoxazole-3-carbonyl)amino]-2-oxo-1-pyridyl]butanoyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoic acid

Structural Information

Molecular Formula
C23H27N5O7
SMILES
CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)O)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C23H27N5O7/c1-3-18(22(33)25-15(6-7-19(29)30)12-14-8-9-24-20(14)31)28-10-4-5-16(23(28)34)26-21(32)17-11-13(2)35-27-17/h4-7,10-11,14-15,18H,3,8-9,12H2,1-2H3,(H,24,31)(H,25,33)(H,26,32)(H,29,30)/b7-6+/t14-,15+,18-/m0/s1
InChIKey
HJENKFITKKHYFW-MDVPQKKLSA-N
Compound name
(E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

485.19104 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19832 212.2
[M+Na]+ 508.18026 213.2
[M-H]- 484.18376 216.7
[M+NH4]+ 503.22486 214.6
[M+K]+ 524.15420 211.4
[M+H-H2O]+ 468.18830 202.8
[M+HCOO]- 530.18924 225.2
[M+CH3COO]- 544.20489 238.3
[M+Na-2H]- 506.16571 205.1
[M]+ 485.19049 211.7
[M]- 485.19159 211.7
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

patents stripe