CID 76972697

Ns00073624

Structural Information

Molecular Formula
C30H47N7O10S
SMILES
C1CN(CCN([C@@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=S)NCCCC[C@@H](C(=O)O)N)CC(=O)O)CC(=O)O
InChI
InChI=1S/C30H47N7O10S/c31-24(29(46)47)3-1-2-8-32-30(48)33-22-6-4-21(5-7-22)15-23-16-36(19-27(42)43)12-11-34(17-25(38)39)9-10-35(18-26(40)41)13-14-37(23)20-28(44)45/h4-7,23-24H,1-3,8-20,31H2,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H2,32,33,48)/t23-,24+/m1/s1
InChIKey
RMJFCRKHOJOLIN-RPWUZVMVSA-N
Compound name
(2S)-2-amino-6-[[4-[[(2R)-1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

40
Patents

697.3105 Da
Monoisotopic Mass

-11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.31778 268.5
[M+Na]+ 720.29972 270.1
[M-H]- 696.30322 261.2
[M+NH4]+ 715.34432 266.9
[M+K]+ 736.27366 253.1
[M+H-H2O]+ 680.30776 241.0
[M+HCOO]- 742.30870 267.8
[M+CH3COO]- 756.32435 271.9
[M+Na-2H]- 718.28517 282.4
[M]+ 697.30995 287.5
[M]- 697.31105 287.5
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

No patent data available for this compound.