CID 155802141

(2s,3as,6r,7as)-n-[4-(diaminomethylideneamino)butyl]-1-[(2r)-2-[[(2r)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Structural Information

Molecular Formula
C34H54N6O9
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OC3C(C(C(CO3)O)O)O)NC(=O)[C@@H](CC4=CC=CC=C4)O
InChI
InChI=1S/C34H54N6O9/c1-19(2)14-23(39-31(46)26(41)15-20-8-4-3-5-9-20)32(47)40-24-17-22(49-33-29(44)28(43)27(42)18-48-33)11-10-21(24)16-25(40)30(45)37-12-6-7-13-38-34(35)36/h3-5,8-9,19,21-29,33,41-44H,6-7,10-18H2,1-2H3,(H,37,45)(H,39,46)(H4,35,36,38)/t21-,22+,23+,24-,25-,26+,27?,28?,29?,33?/m0/s1
InChIKey
JUHSPAYJBZKQRH-UVOPMWESSA-N
Compound name
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-6-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.3952 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.40248 259.7
[M+Na]+ 713.38442 259.0
[M-H]- 689.38792 257.4
[M+NH4]+ 708.42902 260.7
[M+K]+ 729.35836 261.1
[M+H-H2O]+ 673.39246 241.1
[M+HCOO]- 735.39340 261.6
[M+CH3COO]- 749.40905 290.4
[M+Na-2H]- 711.36987 287.3
[M]+ 690.39465 283.3
[M]- 690.39575 283.3
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.