CID 5274926

Ac-phe-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C36H55N7O11
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=CC=C1)NC(=O)C
InChI
InChI=1S/C36H55N7O11/c1-8-20(6)30(43-34(51)29(19(4)5)42-33(50)23(38-21(7)44)15-22-12-10-9-11-13-22)35(52)40-24(16-27(37)45)31(48)39-25(17-28(46)47)32(49)41-26(36(53)54)14-18(2)3/h9-13,18-20,23-26,29-30H,8,14-17H2,1-7H3,(H2,37,45)(H,38,44)(H,39,48)(H,40,52)(H,41,49)(H,42,50)(H,43,51)(H,46,47)(H,53,54)/t20-,23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
IOSSJZJHQUAJNY-DNNFQJJYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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

761.39594 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.40322 270.3
[M+Na]+ 784.38516 266.3
[M-H]- 760.38866 277.2
[M+NH4]+ 779.42976 272.8
[M+K]+ 800.35910 261.4
[M+H-H2O]+ 744.39320 248.0
[M+HCOO]- 806.39414 273.2
[M+CH3COO]- 820.40979 308.0
[M+Na-2H]- 782.37061 310.5
[M]+ 761.39539 312.0
[M]- 761.39649 312.0
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.