CID 5481576

Tasvncak

Structural Information

Molecular Formula
C31H56N10O12S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)N)O
InChI
InChI=1S/C31H56N10O12S/c1-13(2)23(41-27(48)19(11-42)39-25(46)15(4)36-29(50)22(34)16(5)43)30(51)38-18(10-21(33)44)26(47)40-20(12-54)28(49)35-14(3)24(45)37-17(31(52)53)8-6-7-9-32/h13-20,22-23,42-43,54H,6-12,32,34H2,1-5H3,(H2,33,44)(H,35,49)(H,36,50)(H,37,45)(H,38,51)(H,39,46)(H,40,47)(H,41,48)(H,52,53)/t14-,15-,16+,17-,18-,19-,20-,22-,23-/m0/s1
InChIKey
LQLJJPADEQZYES-ZQCPECPWSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.38 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.38728 274.5
[M+Na]+ 815.36922 267.9
[M-H]- 791.37272 280.3
[M+NH4]+ 810.41382 276.0
[M+K]+ 831.34316 268.1
[M+H-H2O]+ 775.37726 253.7
[M+HCOO]- 837.37820 276.0
[M+CH3COO]- 851.39385 278.3
[M+Na-2H]- 813.35467 318.0
[M]+ 792.37945 312.4
[M]- 792.38055 312.4
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.