CID 491705

Nh2-cycrrrfcvcv-nh2

Structural Information

Molecular Formula
C53H82N20O11S4
SMILES
CC(C)[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N
InChI
InChI=1S/C53H82N20O11S4/c1-27(2)40-50(84)70-37(41(55)75)24-86-85-23-31(54)42(76)68-35(22-29-14-16-30(74)17-15-29)46(80)71-38-25-87-88-26-39(49(83)73-40)72-47(81)36(21-28-9-4-3-5-10-28)69-45(79)34(13-8-20-64-53(60)61)66-43(77)32(11-6-18-62-51(56)57)65-44(78)33(67-48(38)82)12-7-19-63-52(58)59/h3-5,9-10,14-17,27,31-40,74H,6-8,11-13,18-26,54H2,1-2H3,(H2,55,75)(H,65,78)(H,66,77)(H,67,82)(H,68,76)(H,69,79)(H,70,84)(H,71,80)(H,72,81)(H,73,83)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
CMCHILIDFINSRP-QMAXXTOWSA-N
Compound name
(1R,4S,7R,12R,15S,18R,21S,24S,27S,30S)-7-amino-21-benzyl-24,27,30-tris[3-(diaminomethylideneamino)propyl]-4-[(4-hydroxyphenyl)methyl]-3,6,14,17,20,23,26,29,32-nonaoxo-15-propan-2-yl-9,10,34,35-tetrathia-2,5,13,16,19,22,25,28,31-nonazabicyclo[16.14.4]hexatriacontane-12-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1302.5355 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.5428 305.2
[M+Na]+ 1325.5247 309.2
[M-H]- 1301.5282 296.8
[M+NH4]+ 1320.5693 303.6
[M+K]+ 1341.4987 293.2
[M+H-H2O]+ 1285.5328 275.1
[M+HCOO]- 1347.5337 302.8
[M+CH3COO]- 1361.5494 303.9
[M+Na-2H]- 1323.5102 324.3
[M]+ 1302.5350 326.7
[M]- 1302.5360 326.7
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

No patent data available for this compound.