CID 471413

Ac-ser-leu-asn-(2s,3s)-ahpba-pro-ile-ome

Structural Information

Molecular Formula
C37H57N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)[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/C37H57N7O11/c1-7-21(4)30(37(54)55-6)43-35(52)28-14-11-15-44(28)36(53)31(48)24(17-23-12-9-8-10-13-23)40-33(50)26(18-29(38)47)42-32(49)25(16-20(2)3)41-34(51)27(19-45)39-22(5)46/h8-10,12-13,20-21,24-28,30-31,45,48H,7,11,14-19H2,1-6H3,(H2,38,47)(H,39,46)(H,40,50)(H,41,51)(H,42,49)(H,43,52)/t21-,24-,25-,26-,27-,28-,30-,31-/m0/s1
InChIKey
UJMCDGZQTSRHTG-LLWDITTFSA-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-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

775.4116 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.41888 270.5
[M+Na]+ 798.40082 267.5
[M-H]- 774.40432 275.7
[M+NH4]+ 793.44542 272.7
[M+K]+ 814.37476 264.8
[M+H-H2O]+ 758.40886 247.4
[M+HCOO]- 820.40980 273.1
[M+CH3COO]- 834.42545 305.7
[M+Na-2H]- 796.38627 303.4
[M]+ 775.41105 308.2
[M]- 775.41215 308.2
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.