CID 449613

Chembl2062130

Structural Information

Molecular Formula
C40H73N9O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N)O)C(C)C
InChI
InChI=1S/C40H73N9O12/c1-11-22(10)33(39(59)48-32(21(8)9)40(60)61)49-34(54)23(19(4)5)15-28(51)25(14-18(2)3)45-36(56)26(16-30(42)53)46-35(55)24(12-13-29(41)52)44-37(57)27(17-50)47-38(58)31(43)20(6)7/h18-28,31-33,50-51H,11-17,43H2,1-10H3,(H2,41,52)(H2,42,53)(H,44,57)(H,45,56)(H,46,55)(H,47,58)(H,48,59)(H,49,54)(H,60,61)/t22-,23-,24-,25-,26-,27-,28-,31-,32-,33-/m0/s1
InChIKey
BURQLNQHSQGPEJ-ZSNIWDNKSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxy-7-methyl-2-propan-2-yloctanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

871.53784 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.54512 295.5
[M+Na]+ 894.52706 287.1
[M-H]- 870.53056 303.6
[M+NH4]+ 889.57166 296.7
[M+K]+ 910.50100 284.9
[M+H-H2O]+ 854.53510 272.5
[M+HCOO]- 916.53604 296.3
[M+CH3COO]- 930.55169 298.1
[M+Na-2H]- 892.51251 339.7
[M]+ 871.53729 333.0
[M]- 871.53839 333.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.