CID 473303

(2s)-2-[[(2s,3s)-2-[[(2s,4s,5s)-5-[[(2s)-2-[[(2s)-5-amino-2-[[(2s)-2-[[(2s)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-4-hydroxy-2-isopropyl-7-methyl-octanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoic acid

Structural Information

Molecular Formula
C39H72N8O11
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](C)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/C39H72N8O11/c1-12-22(10)32(38(56)46-31(21(8)9)39(57)58)47-34(52)24(19(4)5)16-28(49)26(15-18(2)3)44-33(51)23(11)42-35(53)25(13-14-29(40)50)43-36(54)27(17-48)45-37(55)30(41)20(6)7/h18-28,30-32,48-49H,12-17,41H2,1-11H3,(H2,40,50)(H,42,53)(H,43,54)(H,44,51)(H,45,55)(H,46,56)(H,47,52)(H,57,58)/t22-,23-,24-,25-,26-,27-,28-,30-,31-,32-/m0/s1
InChIKey
QQEQSNYPWBBNRZ-ARXZOCQRSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S,4S,5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]propanoyl]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

1
References

0
Patents

828.53204 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.53932 287.6
[M+Na]+ 851.52126 281.0
[M-H]- 827.52476 295.6
[M+NH4]+ 846.56586 289.5
[M+K]+ 867.49520 277.3
[M+H-H2O]+ 811.52930 265.4
[M+HCOO]- 873.53024 289.4
[M+CH3COO]- 887.54589 321.6
[M+Na-2H]- 849.50671 331.0
[M]+ 828.53149 328.1
[M]- 828.53259 328.1
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.