CID 3081540

Dpvdavp

Structural Information

Molecular Formula
C48H69N13O11S2
SMILES
CC(C)C1C(=O)NC(C(=O)NC(CSSC(CC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)(C)C)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N
InChI
InChI=1S/C48H69N13O11S2/c1-26(2)39-45(71)58-33(22-36(49)63)42(68)59-34(46(72)61-19-9-13-35(61)44(70)56-30(12-8-18-53-47(51)52)40(66)54-24-37(50)64)25-73-74-48(3,4)23-38(65)55-31(21-28-14-16-29(62)17-15-28)41(67)57-32(43(69)60-39)20-27-10-6-5-7-11-27/h5-7,10-11,14-17,26,30-35,39,62H,8-9,12-13,18-25H2,1-4H3,(H2,49,63)(H2,50,64)(H,54,66)(H,55,65)(H,56,70)(H,57,67)(H,58,71)(H,59,68)(H,60,69)(H4,51,52,53)
InChIKey
CKIJDBDQGBFBFJ-UHFFFAOYSA-N
Compound name
N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

9
Patents

1067.4681 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.4754 306.6
[M+Na]+ 1090.4573 309.8
[M-H]- 1066.4608 302.4
[M+NH4]+ 1085.5019 306.3
[M+K]+ 1106.4313 295.1
[M+H-H2O]+ 1050.4654 275.1
[M+HCOO]- 1112.4663 305.8
[M+CH3COO]- 1126.4820 307.4
[M+Na-2H]- 1088.4428 326.3
[M]+ 1067.4676 335.0
[M]- 1067.4686 335.0
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