CID 21775365

Symplostatin 2

Structural Information

Molecular Formula
C52H74N8O13S
SMILES
CCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCS(=O)C)C(=O)NC1C(OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2C(CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12-/t30-,31?,36-,37-,38-,39-,41?,42-,43-,44?,74?/m0/s1
InChIKey
ZXPCHASEFBWLAG-JXZMSGGVSA-N
Compound name
(2S,3S)-N-[(2S)-1-[[(2S,5S,8S,15Z,18S)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-4-methylsulfinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1050.5096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5169 320.1
[M+Na]+ 1073.4988 322.1
[M-H]- 1049.5023 315.7
[M+NH4]+ 1068.5434 319.1
[M+K]+ 1089.4728 299.9
[M+H-H2O]+ 1033.5069 292.2
[M+HCOO]- 1095.5078 318.9
[M+CH3COO]- 1109.5235 320.7
[M+Na-2H]- 1071.4843 337.8
[M]+ 1050.5091 344.2
[M]- 1050.5101 344.2
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

No patent data available for this compound.