CID 3010414

(2s)-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonylamino)-5-[[n-(p-tolylsulfonyl)carbamimidoyl]amino]pentanoic acid

Structural Information

Molecular Formula
C28H31N5O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)N2C3=CC=CC=C3CCC4=CC=CC=C42)N
InChI
InChI=1S/C28H31N5O5S/c1-19-12-16-22(17-13-19)39(37,38)32-27(29)30-18-6-9-23(26(34)35)31-28(36)33-24-10-4-2-7-20(24)14-15-21-8-3-5-11-25(21)33/h2-5,7-8,10-13,16-17,23H,6,9,14-15,18H2,1H3,(H,31,36)(H,34,35)(H3,29,30,32)/t23-/m0/s1
InChIKey
AIRJBEJQEUOHEG-QHCPKHFHSA-N
Compound name
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.2046 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.21188 228.3
[M+Na]+ 572.19382 227.7
[M-H]- 548.19732 234.0
[M+NH4]+ 567.23842 231.4
[M+K]+ 588.16776 230.7
[M+H-H2O]+ 532.20186 219.3
[M+HCOO]- 594.20280 238.9
[M+CH3COO]- 608.21845 255.2
[M+Na-2H]- 570.17927 231.0
[M]+ 549.20405 226.0
[M]- 549.20515 226.0
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.