CID 5481543

Kaqvlaiams

Structural Information

Molecular Formula
C45H82N12O13S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C45H82N12O13S/c1-11-24(6)35(44(68)51-26(8)37(61)53-30(17-19-71-10)40(64)55-32(21-58)45(69)70)57-38(62)27(9)50-42(66)31(20-22(2)3)54-43(67)34(23(4)5)56-41(65)29(15-16-33(48)59)52-36(60)25(7)49-39(63)28(47)14-12-13-18-46/h22-32,34-35,58H,11-21,46-47H2,1-10H3,(H2,48,59)(H,49,63)(H,50,66)(H,51,68)(H,52,60)(H,53,61)(H,54,67)(H,55,64)(H,56,65)(H,57,62)(H,69,70)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1
InChIKey
IIBNRBBAHKXGCN-ORRYLKCKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1030.5845 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5918 322.9
[M+Na]+ 1053.5737 313.1
[M-H]- 1029.5772 331.1
[M+NH4]+ 1048.6183 323.3
[M+K]+ 1069.5477 312.3
[M+H-H2O]+ 1013.5818 299.4
[M+HCOO]- 1075.5827 322.0
[M+CH3COO]- 1089.5984 323.0
[M+Na-2H]- 1051.5592 369.4
[M]+ 1030.5840 357.7
[M]- 1030.5850 357.7
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.