CID 122261

69024-84-6

Structural Information

Molecular Formula
C26H36ClN7O7S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl
InChI
InChI=1S/C26H36ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,33H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/t18-,19-/m0/s1
InChIKey
LDMSFLLWFAFZAF-OALUTQOASA-N
Compound name
(4S)-5-[[2-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

144
Patents

625.20856 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.21584 238.0
[M+Na]+ 648.19778 233.7
[M-H]- 624.20128 239.9
[M+NH4]+ 643.24238 238.5
[M+K]+ 664.17172 234.3
[M+H-H2O]+ 608.20582 229.8
[M+HCOO]- 670.20676 247.3
[M+CH3COO]- 684.22241 281.5
[M+Na-2H]- 646.18323 260.3
[M]+ 625.20801 264.6
[M]- 625.20911 264.6
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

patents stripe