CID 71598008

Nqvsltalvk

Structural Information

Molecular Formula
C47H85N13O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)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](CCC(=O)N)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C47H85N13O15/c1-21(2)17-30(41(68)59-35(23(5)6)44(71)54-29(47(74)75)13-11-12-16-48)55-38(65)25(9)52-46(73)37(26(10)62)60-42(69)31(18-22(3)4)56-43(70)32(20-61)57-45(72)36(24(7)8)58-40(67)28(14-15-33(50)63)53-39(66)27(49)19-34(51)64/h21-32,35-37,61-62H,11-20,48-49H2,1-10H3,(H2,50,63)(H2,51,64)(H,52,73)(H,53,66)(H,54,71)(H,55,65)(H,56,70)(H,57,72)(H,58,67)(H,59,68)(H,60,69)(H,74,75)/t25-,26+,27-,28-,29-,30-,31-,32-,35-,36-,37-/m0/s1
InChIKey
BVKZUIBLRMOWAD-JIJLNDLFSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-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]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1071.6288 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1072.6361 330.1
[M+Na]+ 1094.6180 315.6
[M-H]- 1070.6215 338.3
[M+NH4]+ 1089.6626 328.2
[M+K]+ 1110.5920 317.2
[M+H-H2O]+ 1054.6261 304.2
[M+HCOO]- 1116.6270 326.7
[M+CH3COO]- 1130.6427 327.3
[M+Na-2H]- 1092.6035 375.9
[M]+ 1071.6283 351.5
[M]- 1071.6293 351.5
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.