CID 452180

Acserleuasnphe(chohch2)proileome

Structural Information

Molecular Formula
C37H59N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@@H]1CCCN1C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C37H59N7O10/c1-7-22(4)32(37(53)54-6)43-36(52)29-14-11-15-44(29)19-30(47)25(17-24-12-9-8-10-13-24)40-34(50)27(18-31(38)48)42-33(49)26(16-21(2)3)41-35(51)28(20-45)39-23(5)46/h8-10,12-13,21-22,25-30,32,45,47H,7,11,14-20H2,1-6H3,(H2,38,48)(H,39,46)(H,40,50)(H,41,51)(H,42,49)(H,43,52)/t22-,25-,26-,27-,28-,29-,30-,32-/m0/s1
InChIKey
OZXURBBJHFLDSZ-VLDKAQFRSA-N
Compound name
methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

761.4323 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.43958 270.1
[M+Na]+ 784.42152 267.9
[M-H]- 760.42502 274.6
[M+NH4]+ 779.46612 272.4
[M+K]+ 800.39546 265.2
[M+H-H2O]+ 744.42956 247.2
[M+HCOO]- 806.43050 272.8
[M+CH3COO]- 820.44615 304.0
[M+Na-2H]- 782.40697 302.6
[M]+ 761.43175 307.7
[M]- 761.43285 307.7
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.