CID 71598477

Nqvaltclvk

Structural Information

Molecular Formula
C47H85N13O14S
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](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C47H85N13O14S/c1-21(2)17-30(55-38(64)25(9)52-44(70)35(23(5)6)58-40(66)28(14-15-33(50)62)53-39(65)27(49)19-34(51)63)42(68)60-37(26(10)61)46(72)57-32(20-75)43(69)56-31(18-22(3)4)41(67)59-36(24(7)8)45(71)54-29(47(73)74)13-11-12-16-48/h21-32,35-37,61,75H,11-20,48-49H2,1-10H3,(H2,50,62)(H2,51,63)(H,52,70)(H,53,65)(H,54,71)(H,55,64)(H,56,69)(H,57,72)(H,58,66)(H,59,67)(H,60,68)(H,73,74)/t25-,26+,27-,28-,29-,30-,31-,32-,35-,36-,37-/m0/s1
InChIKey
ZDIFKLSQALBVBO-JIJLNDLFSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]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

1087.606 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.6133 336.8
[M+Na]+ 1110.5952 324.9
[M-H]- 1086.5987 345.9
[M+NH4]+ 1105.6398 336.4
[M+K]+ 1126.5692 324.8
[M+H-H2O]+ 1070.6033 312.2
[M+HCOO]- 1132.6042 334.6
[M+CH3COO]- 1146.6199 335.1
[M+Na-2H]- 1108.5807 383.3
[M]+ 1087.6055 367.0
[M]- 1087.6065 367.0
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.