CID 452186

Acserleuasnphe(chohch2co)ilevalome

Structural Information

Molecular Formula
C38H61N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C[C@@H]([C@H](CC1=CC=CC=C1)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/C38H61N7O11/c1-9-22(6)33(37(54)45-32(21(4)5)38(55)56-8)44-31(50)18-29(48)25(16-24-13-11-10-12-14-24)41-35(52)27(17-30(39)49)43-34(51)26(15-20(2)3)42-36(53)28(19-46)40-23(7)47/h10-14,20-22,25-29,32-33,46,48H,9,15-19H2,1-8H3,(H2,39,49)(H,40,47)(H,41,52)(H,42,53)(H,43,51)(H,44,50)(H,45,54)/t22-,25-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
GGZFLNUBVIMAIO-WJPNVUMISA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

791.44293 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.45021 276.8
[M+Na]+ 814.43215 273.0
[M-H]- 790.43565 283.7
[M+NH4]+ 809.47675 279.3
[M+K]+ 830.40609 267.8
[M+H-H2O]+ 774.44019 254.4
[M+HCOO]- 836.44113 279.6
[M+CH3COO]- 850.45678 312.6
[M+Na-2H]- 812.41760 317.3
[M]+ 791.44238 318.4
[M]- 791.44348 318.4
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.