CID 163527

Ascidiacyclamide

Structural Information

Molecular Formula
C36H52N8O6S2
SMILES
CC[C@H](C)[C@H]1C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C(C)C)[C@@H](C)CC)C(C)C
InChI
InChI=1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1
InChIKey
QBRRPBPLIGDANJ-AXCFFLBZSA-N
Compound name
(4S,7R,8S,11R,18S,21R,22S,25R)-4,18-bis[(2S)-butan-2-yl]-7,21-dimethyl-11,25-di(propan-2-yl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

23
Patents

756.34515 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.35243 240.2
[M+Na]+ 779.33437 249.0
[M-H]- 755.33787 233.0
[M+NH4]+ 774.37897 241.3
[M+K]+ 795.30831 238.8
[M+H-H2O]+ 739.34241 221.1
[M+HCOO]- 801.34335 242.6
[M+CH3COO]- 815.35900 246.0
[M+Na-2H]- 777.31982 229.1
[M]+ 756.34460 260.2
[M]- 756.34570 260.2
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