CID 5274942

Ac-tyr(ome)-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C37H57N7O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)OC)NC(=O)C
InChI
InChI=1S/C37H57N7O12/c1-9-20(6)31(44-35(52)30(19(4)5)43-34(51)24(39-21(7)45)15-22-10-12-23(56-8)13-11-22)36(53)41-25(16-28(38)46)32(49)40-26(17-29(47)48)33(50)42-27(37(54)55)14-18(2)3/h10-13,18-20,24-27,30-31H,9,14-17H2,1-8H3,(H2,38,46)(H,39,45)(H,40,49)(H,41,53)(H,42,50)(H,43,51)(H,44,52)(H,47,48)(H,54,55)/t20-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKey
CZSPZILGHRGRKS-SMLCFSHLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.4065 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.41378 275.8
[M+Na]+ 814.39572 271.5
[M-H]- 790.39922 282.9
[M+NH4]+ 809.44032 278.1
[M+K]+ 830.36966 266.3
[M+H-H2O]+ 774.40376 253.6
[M+HCOO]- 836.40470 278.5
[M+CH3COO]- 850.42035 313.7
[M+Na-2H]- 812.38117 316.2
[M]+ 791.40595 315.8
[M]- 791.40705 315.8
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.