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

9
Patents

960.4665 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.473776 268.9
[M+Na]+ 983.455718 263.9
[M-H]- 959.459224 265.7
[M+NH4]+ 978.500323 265.6
[M+K]+ 999.429658 262.6
[M+H-H2O]+ 943.463760 257.6
[M+HCOO]- 1005.464701 264.7
[M+CH3COO]- 1019.480351 263.6
[M+Na-2H]- 981.441166 261.1
[M]+ 960.46595142 264.9
[M]- 960.46704858 264.9
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

patents stripe