CID 71562456

Symplostatin 6

Structural Information

Molecular Formula
C46H63N7O15S
SMILES
C/C=C\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](COS(=O)(=O)O)OC)C)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O
InChI
InChI=1S/C46H63N7O15S/c1-9-30-39(55)48-31-20-21-35(54)53(44(31)60)33(23-29-18-14-11-15-19-29)45(61)52(7)32(22-28-16-12-10-13-17-28)40(56)50-37(26(4)5)46(62)68-27(6)38(43(59)47-30)51-42(58)36(25(2)3)49-41(57)34(66-8)24-67-69(63,64)65/h9-19,25-27,31-38,54H,20-24H2,1-8H3,(H,47,59)(H,48,55)(H,49,57)(H,50,56)(H,51,58)(H,63,64,65)/b30-9-/t27-,31+,32+,33+,34-,35-,36+,37+,38+/m1/s1
InChIKey
PBMZXBNAVCUNPL-YMRUBDPHSA-N
Compound name
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

985.4103 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.41758 298.9
[M+Na]+ 1008.3995 301.4
[M-H]- 984.40302 293.3
[M+NH4]+ 1003.4441 297.4
[M+K]+ 1024.3735 278.4
[M+H-H2O]+ 968.40756 271.8
[M+HCOO]- 1030.4085 297.8
[M+CH3COO]- 1044.4242 300.2
[M+Na-2H]- 1006.3850 312.0
[M]+ 985.40975 316.7
[M]- 985.41085 316.7
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.