CID 5481572

Asvncaki

Structural Information

Molecular Formula
C33H60N10O11S
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)N
InChI
InChI=1S/C33H60N10O11S/c1-7-16(4)25(33(53)54)43-28(48)19(10-8-9-11-34)38-27(47)18(6)37-31(51)22(14-55)41-29(49)20(12-23(36)45)39-32(52)24(15(2)3)42-30(50)21(13-44)40-26(46)17(5)35/h15-22,24-25,44,55H,7-14,34-35H2,1-6H3,(H2,36,45)(H,37,51)(H,38,47)(H,39,52)(H,40,46)(H,41,49)(H,42,50)(H,43,48)(H,53,54)/t16-,17-,18-,19-,20-,21-,22-,24-,25-/m0/s1
InChIKey
PQVZOQNOOAIVKI-FRIHZRBLSA-N
Compound name
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.4164 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.42368 279.2
[M+Na]+ 827.40562 273.4
[M-H]- 803.40912 285.3
[M+NH4]+ 822.45022 281.2
[M+K]+ 843.37956 272.6
[M+H-H2O]+ 787.41366 258.6
[M+HCOO]- 849.41460 281.1
[M+CH3COO]- 863.43025 283.3
[M+Na-2H]- 825.39107 323.1
[M]+ 804.41585 319.9
[M]- 804.41695 319.9
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.