CID 476734

Lgnyvcaa

Structural Information

Molecular Formula
C35H55N9O11S
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C35H55N9O11S/c1-16(2)11-22(36)30(49)38-14-27(47)41-24(13-26(37)46)31(50)42-23(12-20-7-9-21(45)10-8-20)32(51)44-28(17(3)4)34(53)43-25(15-56)33(52)39-18(5)29(48)40-19(6)35(54)55/h7-10,16-19,22-25,28,45,56H,11-15,36H2,1-6H3,(H2,37,46)(H,38,49)(H,39,52)(H,40,48)(H,41,47)(H,42,50)(H,43,53)(H,44,51)(H,54,55)/t18-,19-,22-,23-,24-,25-,28-/m0/s1
InChIKey
HGBCPRWZZKZEJC-KIAKCJGSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

809.37415 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.38143 282.6
[M+Na]+ 832.36337 279.1
[M-H]- 808.36687 289.7
[M+NH4]+ 827.40797 285.5
[M+K]+ 848.33731 276.1
[M+H-H2O]+ 792.37141 261.1
[M+HCOO]- 854.37235 285.5
[M+CH3COO]- 868.38800 287.7
[M+Na-2H]- 830.34882 325.5
[M]+ 809.37360 327.6
[M]- 809.37470 327.6
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.