CID 72058

138168-36-2

Structural Information

Molecular Formula
C18H34N4O9
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@H](CO)[C@@H](CO)O)CC(=O)O
InChI
InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15-/m1/s1
InChIKey
JZNZSKXIEDHOBD-HUUCEWRRSA-N
Compound name
2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

991
References

5107
Patents

450.23257 Da
Monoisotopic Mass

-9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23985 197.3
[M+Na]+ 473.22179 196.9
[M+NH4]+ 468.26639 193.1
[M+K]+ 489.19573 201.0
[M-H]- 449.22529 188.2
[M+Na-2H]- 471.20724 190.7
[M]+ 450.23202 192.9
[M]- 450.23312 192.9
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