CID 71598243

Navsltclvk

Structural Information

Molecular Formula
C45H82N12O14S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C45H82N12O14S/c1-20(2)15-28(38(63)56-34(23(7)8)42(67)50-27(45(70)71)13-11-12-14-46)52-41(66)31(19-72)54-44(69)35(25(10)59)57-39(64)29(16-21(3)4)51-40(65)30(18-58)53-43(68)33(22(5)6)55-36(61)24(9)49-37(62)26(47)17-32(48)60/h20-31,33-35,58-59,72H,11-19,46-47H2,1-10H3,(H2,48,60)(H,49,62)(H,50,67)(H,51,65)(H,52,66)(H,53,68)(H,54,69)(H,55,61)(H,56,63)(H,57,64)(H,70,71)/t24-,25+,26-,27-,28-,29-,30-,31-,33-,34-,35-/m0/s1
InChIKey
QTVPUFSXLJBGFT-ODJRLRGTSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5795 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5868 328.1
[M+Na]+ 1069.5687 317.1
[M-H]- 1045.5722 337.1
[M+NH4]+ 1064.6133 328.1
[M+K]+ 1085.5427 316.6
[M+H-H2O]+ 1029.5768 304.0
[M+HCOO]- 1091.5777 326.7
[M+CH3COO]- 1105.5934 327.4
[M+Na-2H]- 1067.5542 374.3
[M]+ 1046.5790 360.4
[M]- 1046.5800 360.4
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.