CID 102486241

1sg7vtq3vs

Structural Information

Molecular Formula
C42H64N12O14
SMILES
C1CN(CCN(CCN1CC(=O)O)C(CCC(=O)NCCCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N2)CC3=CC=CC=C3)CC(=O)O)CCCN=C(N)N)C(=O)O)CC(=O)O
InChI
InChI=1S/C42H64N12O14/c43-42(44)46-14-6-10-27-37(63)47-23-33(56)48-30(22-34(57)58)40(66)51-29(21-26-7-2-1-3-8-26)39(65)50-28(38(64)49-27)9-4-5-13-45-32(55)12-11-31(41(67)68)54-19-17-52(24-35(59)60)15-16-53(18-20-54)25-36(61)62/h1-3,7-8,27-31H,4-6,9-25H2,(H,45,55)(H,47,63)(H,48,56)(H,49,64)(H,50,65)(H,51,66)(H,57,58)(H,59,60)(H,61,62)(H,67,68)(H4,43,44,46)/t27-,28-,29+,30-,31?/m0/s1
InChIKey
NRPCBYZZKTZCKW-SJXZDAAPSA-N
Compound name
5-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

960.4665 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.47378 291.3
[M+Na]+ 983.45572 292.5
[M+NH4]+ 978.50032 292.5
[M+K]+ 999.42966 293.7
[M-H]- 959.45922 291.6
[M+Na-2H]- 981.44117 296.1
[M]+ 960.46595 292.1
[M]- 960.46705 292.1
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.