CID 439707

136132-67-7

Structural Information

Molecular Formula
C30H39N9O6
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-26(41)22(9-5-13-35-28(31)32)38-27(42)23(10-6-14-36-29(33)34)39-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23H,5-6,9-10,13-14,17H2,1H3,(H,37,41)(H,38,42)(H,39,43)(H4,31,32,35)(H4,33,34,36)/t22-,23-/m0/s1
InChIKey
DLELKZFCVLJXKZ-GOTSBHOMSA-N
Compound name
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

327
Patents

621.3023 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.30958 251.7
[M+Na]+ 644.29152 253.1
[M-H]- 620.29502 251.9
[M+NH4]+ 639.33612 254.9
[M+K]+ 660.26546 253.6
[M+H-H2O]+ 604.29956 234.0
[M+HCOO]- 666.30050 255.8
[M+CH3COO]- 680.31615 292.5
[M+Na-2H]- 642.27697 289.1
[M]+ 621.30175 291.5
[M]- 621.30285 291.5
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

patents stripe