CID 73258

Dihydrocyclosporin a

Structural Information

Molecular Formula
C62H113N11O12
SMILES
CCCC[C@@H](C)[C@H](C1C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)CC)O
InChI
InChI=1S/C62H113N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h34-47,49-52,75H,25-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51?,52-/m1/s1
InChIKey
TYFOVYYNQGNDKH-CJOIJTDBSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

1203.857 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1204.8643 351.1
[M+Na]+ 1226.8462 352.5
[M-H]- 1202.8497 340.4
[M+NH4]+ 1221.8908 346.0
[M+K]+ 1242.8202 315.7
[M+H-H2O]+ 1186.8543 320.1
[M+HCOO]- 1248.8552 345.3
[M+CH3COO]- 1262.8709 346.3
[M+Na-2H]- 1224.8317 352.2
[M]+ 1203.8565 357.4
[M]- 1203.8575 357.4
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