CID 471407

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

Structural Information

Molecular Formula
C42H66N8O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)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/C42H66N8O12/c1-9-24(6)34(40(59)48-33(23(4)5)42(61)62-8)49-39(58)31-16-13-17-50(31)41(60)35(54)27(19-26-14-11-10-12-15-26)45-37(56)29(20-32(43)53)47-36(55)28(18-22(2)3)46-38(57)30(21-51)44-25(7)52/h10-12,14-15,22-24,27-31,33-35,51,54H,9,13,16-21H2,1-8H3,(H2,43,53)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t24-,27-,28-,29-,30-,31-,33-,34-,35-/m0/s1
InChIKey
WRCWEWVCXMNNGI-SPOWMITCSA-N
Compound name
methyl (2S)-2-[[(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-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.48004 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.48732 290.9
[M+Na]+ 897.46926 286.0
[M-H]- 873.47276 298.0
[M+NH4]+ 892.51386 292.9
[M+K]+ 913.44320 283.4
[M+H-H2O]+ 857.47730 266.5
[M+HCOO]- 919.47824 292.7
[M+CH3COO]- 933.49389 294.8
[M+Na-2H]- 895.45471 327.0
[M]+ 874.47949 330.6
[M]- 874.48059 330.6
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.